N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide

C28H34N4O3 — CID 118473233

IUPACN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)cnn1C
InChIInChI=1S/C28H34N4O3/c1-19(30-28(33)27-16-29-31(3)20(27)2)22-6-10-25(11-7-22)35-26-14-15-32(17-26)23-8-12-24(13-9-23)34-18-21-4-5-21/h6-13,16,19,21,26H,4-5,14-15,17-18H2,1-3H3,(H,30,33)/t19-,26+/m0/s1
InChIKeyGRQUGFWMMZDOES-AFMDSPMNSA-N
MW474.61 g/mol
LogP4.67
Rot. Bonds9

About N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 118473233) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID118473233
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)cnn1C
InChIInChI=1S/C28H34N4O3/c1-19(30-28(33)27-16-29-31(3)20(27)2)22-6-10-25(11-7-22)35-26-14-15-32(17-26)23-8-12-24(13-9-23)34-18-21-4-5-21/h6-13,16,19,21,26H,4-5,14-15,17-18H2,1-3H3,(H,30,33)/t19-,26+/m0/s1
InChIKeyGRQUGFWMMZDOES-AFMDSPMNSA-N
XLogP4.67
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide (CID 118473233) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)cnn1C.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is GRQUGFWMMZDOES-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19(30-28(33)27-16-29-31(3)20(27)2)22-6-10-25(11-7-22)35-26-14-15-32(17-26)23-8-12-24(13-9-23)34-18-21-4-5-21/h6-13,16,19,21,26H,4-5,14-15,17-18H2,1-3H3,(H,30,33)/t19-,26+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 118473233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).